CID 25190708

Boronic acid derivative, 16

Structural Information

Molecular Formula
C26H50BN5O7S
SMILES
B([C@H](CC)NC(=O)[C@@H]1[C@@H]2[C@@H](C2(C)C)CN1C(=O)[C@H](C(C)(C)C)NC(=O)N[C@H](CN(C)S(=O)(=O)C)C(C)(C)C)(O)O
InChI
InChI=1S/C26H50BN5O7S/c1-12-17(27(36)37)29-21(33)19-18-15(26(18,8)9)13-32(19)22(34)20(25(5,6)7)30-23(35)28-16(24(2,3)4)14-31(10)40(11,38)39/h15-20,36-37H,12-14H2,1-11H3,(H,29,33)(H2,28,30,35)/t15-,16+,17-,18-,19-,20+/m0/s1
InChIKey
UMYAKNFHFKBYJZ-DWIKVQACSA-N
Compound name
[(1R)-1-[[(1R,2S,5S)-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]propyl]boronic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

587.3524 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 588.35968 220.1
[M+Na]+ 610.34162 234.5
[M-H]- 586.34512 233.3
[M+NH4]+ 605.38622 233.5
[M+K]+ 626.31556 232.0
[M+H-H2O]+ 570.34966 217.0
[M+HCOO]- 632.35060 217.1
[M+CH3COO]- 646.36625 266.1
[M+Na-2H]- 608.32707 217.1
[M]+ 587.35185 224.3
[M]- 587.35295 224.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.